2.9k citations · 3.8k across the 15 of their papers we have counts for
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Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
Xiang Fu, Zhenghao Wu, Wujie Wang +4
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace…
A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations
Tian Xie, Ha-Kyung Kwon, Daniel Schweigert +9
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials scienc…
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Sheng Gong, Tian Xie, Yang Shao-Horn +2
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning…
Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks
Xiang Fu, Tian Xie, Nathan J. Rebello +2
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelera…